(1S,4S,5R,6R,9S,10R,12R,14R)-7-(hexadecylperoxymethyl)-4,5,6-trihydroxy-3,11,11,14-tetramethyltetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one
PubChem CID: 162999118
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5R,6R,9S,10R,12R,14R)-7-(hexadecylperoxymethyl)-4,5,6-trihydroxy-3,11,11,14-tetramethyltetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C37H62O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIJXYOWJBGJASL-KGMUZINTSA-N |
| Fcsp3 | 0.8648648648648649 |
| Logs | -4.238 |
| Rotatable Bond Count | 18.0 |
| Logd | 5.618 |
| Compound Name | (1S,4S,5R,6R,9S,10R,12R,14R)-7-(hexadecylperoxymethyl)-4,5,6-trihydroxy-3,11,11,14-tetramethyltetracyclo[7.6.1.01,5.010,12]hexadeca-2,7-dien-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.455 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.455 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.650461399999999 |
| Inchi | InChI=1S/C37H62O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-42-43-25-28-22-29-31-30(35(31,4)5)21-26(2)23-36(34(29)40)24-27(3)32(38)37(36,41)33(28)39/h22,24,26,29-33,38-39,41H,6-21,23,25H2,1-5H3/t26-,29+,30-,31+,32+,33-,36-,37-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCOOCC1=C[C@H]2[C@H]3[C@H](C3(C)C)C[C@H](C[C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Source_db:cmaup_ingredients